(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

C28H23Cl2N3O3 — CID 35209397

IUPAC(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc2c(c1)c(/C=C1\C(=O)NN(c3ccccc3)C1=O)c(C)n2CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H23Cl2N3O3/c1-17-8-10-25-22(14-17)21(16-23-27(34)31-33(28(23)35)20-6-4-3-5-7-20)18(2)32(25)12-13-36-26-11-9-19(29)15-24(26)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,34)/b23-16+
InChIKeyIPJALIKRZSHIKH-XQNSMLJCSA-N
MW520.42 g/mol
LogP6.11
Rot. Bonds6

About (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione

(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (PubChem CID 35209397) has the molecular formula C28H23Cl2N3O3 and a molecular weight of 520.42 g/mol. Its IUPAC name is (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.

Molecular Properties

Compound Name(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
PubChem CID35209397
Molecular FormulaC28H23Cl2N3O3
Molecular Weight520.42 g/mol
Exact Mass519.11
IUPAC Name(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
SMILESCc1ccc2c(c1)c(/C=C1\C(=O)NN(c3ccccc3)C1=O)c(C)n2CCOc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H23Cl2N3O3/c1-17-8-10-25-22(14-17)21(16-23-27(34)31-33(28(23)35)20-6-4-3-5-7-20)18(2)32(25)12-13-36-26-11-9-19(29)15-24(26)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,34)/b23-16+
InChIKeyIPJALIKRZSHIKH-XQNSMLJCSA-N
XLogP6.11
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.42
LogP ≤ 56.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_D(46)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The IUPAC name of (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione (CID 35209397) is (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione.
What is the SMILES notation for (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The canonical SMILES for (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is Cc1ccc2c(c1)c(/C=C1\C(=O)NN(c3ccccc3)C1=O)c(C)n2CCOc1ccc(Cl)cc1Cl.
What is the InChIKey of (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
The InChIKey is IPJALIKRZSHIKH-XQNSMLJCSA-N. The full InChI is InChI=1S/C28H23Cl2N3O3/c1-17-8-10-25-22(14-17)21(16-23-27(34)31-33(28(23)35)20-6-4-3-5-7-20)18(2)32(25)12-13-36-26-11-9-19(29)15-24(26)30/h3-11,14-16H,12-13H2,1-2H3,(H,31,34)/b23-16+.
What are the key properties of (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione?
(4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione has a molecular weight of 520.42 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-[2-(2,4-dichlorophenoxy)ethyl]-2,5-dimethylindol-3-yl]methylidene]-1-phenylpyrazolidine-3,5-dione is sourced from PubChem (CID 35209397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).